Information card for entry 2208101

Structure parameters

• Chemical name: (+)-Deacetylhexahydromycoepoxydiene
• Formula: C14 H22 O3
• Calculated formula: C14 H22 O3
• SMILES: O1[C@@H]2[C@@H]([C@@H]([C@H]1CCCC2)C)[C@H]1CCCC(=O)O1
• Title of publication: (+)-Deacetylhexahydromycoepoxydiene
• Authors of publication: Chen, Hai-Yan; Lin, Yong-Cheng; L. L. P. Vrijmoed; E. B. Gareth Jones
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o836 - o837
• a: 6.82 ± 0.0012 Å
• b: 6.9277 ± 0.0012 Å
• c: 27.431 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1296 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes